1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one

C26H34BrN7O2 — CID 134177434

About 1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one

1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one (PubChem CID 134177434) has the molecular formula C26H34BrN7O2 and a molecular weight of 556.51 g/mol. Its IUPAC name is 1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one
• PubChem CID: 134177434
• Molecular Formula: C26H34BrN7O2
• Molecular Weight: 556.51 g/mol
• Exact Mass: 555.20
• IUPAC Name: 1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one
• SMILES: COCCC(=O)N1CCN(c2ccc(-c3nc4ncc(Br)c(NC5CCN(C)CC5)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C26H34BrN7O2/c1-32-10-7-19(8-11-32)29-23-21(27)17-28-26-24(23)30-25(31-26)18-3-5-20(6-4-18)33-12-14-34(15-13-33)22(35)9-16-36-2/h3-6,17,19H,7-16H2,1-2H3,(H2,28,29,30,31)
• InChIKey: ICVUGJGWLXCRRG-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one?

The IUPAC name of 1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one (CID 134177434) is 1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one.

What is the SMILES notation for 1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one?

The canonical SMILES for 1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCN(c2ccc(-c3nc4ncc(Br)c(NC5CCN(C)CC5)c4[nH]3)cc2)CC1.

What is the InChIKey of 1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one?

The InChIKey is ICVUGJGWLXCRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN7O2/c1-32-10-7-19(8-11-32)29-23-21(27)17-28-26-24(23)30-25(31-26)18-3-5-20(6-4-18)33-12-14-34(15-13-33)22(35)9-16-36-2/h3-6,17,19H,7-16H2,1-2H3,(H2,28,29,30,31).

What are the key properties of 1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one?

1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one has a molecular weight of 556.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 134177434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).